Information card for entry 2105530

Structure parameters

• Formula: C58 H64 N2 O12
• Calculated formula: C57.97 H44 N2 O11.99
• Title of publication: Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 95 - 103
• a: 13.667 ± 0.004 Å
• b: 18.647 ± 0.011 Å
• c: 20.188 ± 0.006 Å
• α: 90°
• β: 90.72 ± 0.02°
• γ: 90°
• Cell volume: 5144 ± 4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2004
• Residual factor for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections: 0.385
• Weighted residual factors for significantly intense reflections: 0.3155
• Goodness-of-fit parameter for all reflections: 1.105
• Goodness-of-fit parameter for significantly intense reflections: 1.363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No